# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yhr-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2481068'
loop_
_audit_author_name
_audit_author_address
'Ruwei Shen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H36 O6'
_chemical_formula_sum            'C27 H36 O6'
_chemical_formula_weight         456.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8874(6)
_cell_length_b                   11.1984(6)
_cell_length_c                   12.5144(9)
_cell_angle_alpha                66.087(6)
_cell_angle_beta                 87.688(5)
_cell_angle_gamma                83.296(5)
_cell_volume                     1257.99(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0160
_cell_measurement_theta_min      2.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -11.00   0.50    0.23    --   -7.36 121.00  68.00   58
  2  ω    -26.00  54.00   0.50    0.23    --   -7.36  57.00 150.00  160
  3  ω    -28.00  61.00   0.50    0.23    --   -7.36  57.00  60.00  178
  4  ω    -77.00 -29.00   0.50    0.23    --   -7.36 154.00-133.00   96
  5  ω    -28.00  48.00   0.50    0.23    --   -7.36  57.00   0.00  152
  6  ω     -9.00  16.00   0.50    0.23    --   -7.36 -57.00-120.00   50
  7  ω    -15.00  31.00   0.50    0.23    --   -7.36 -99.00-120.00   92
  8  ω    -81.00 -31.00   0.50    0.23    --   -7.36 -57.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3549
_reflns_number_total             4440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+0.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O4(H4)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C11(H11A,H11B), C15(H15A,H15B), C18(H18A,H18B)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C19(H19), C22(H22), C24(H24), C25(H25)
2.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C)
2.f Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.44085(11) 0.64560(11) 0.49511(9) 0.0462(3) Uani 1 1 d . . . . .
O2 O 0.18248(12) 0.72084(12) 0.27604(10) 0.0542(3) Uani 1 1 d . . . . .
O3 O 0.16933(12) 0.58957(11) 0.47473(10) 0.0498(3) Uani 1 1 d . . . . .
O4 O 0.13340(12) 0.97078(10) 0.55146(10) 0.0512(3) Uani 1 1 d . . . . .
H4 H 0.061528 0.990943 0.578183 0.077 Uiso 1 1 d R U . . .
O5 O 0.61019(13) 0.82950(12) 0.57486(11) 0.0607(4) Uani 1 1 d . . . . .
H5 H 0.560881 0.841468 0.519496 0.091 Uiso 1 1 calc R U . . .
O6 O 0.46976(12) 0.94524(12) 0.37269(10) 0.0537(3) Uani 1 1 d . . . . .
H6 H 0.439024 1.011142 0.382719 0.081 Uiso 1 1 calc R U . . .
C1 C 0.19322(15) 0.81207(15) 0.42497(13) 0.0396(4) Uani 1 1 d . . . . .
H1 H 0.094391 0.824152 0.434537 0.048 Uiso 1 1 calc R U . . .
C2 C 0.22698(16) 0.69665(15) 0.38972(13) 0.0426(4) Uani 1 1 d . . . . .
C3 C 0.38170(16) 0.67622(16) 0.38305(14) 0.0438(4) Uani 1 1 d . . . . .
H3 H 0.405898 0.600629 0.362753 0.053 Uiso 1 1 calc R U . . .
C4 C 0.23567(17) 0.93669(16) 0.32507(14) 0.0458(4) Uani 1 1 d . . . . .
H4A H 0.178916 0.956310 0.257306 0.055 Uiso 1 1 calc R U . . .
H4B H 0.217621 1.009550 0.348603 0.055 Uiso 1 1 calc R U . . .
C5 C 0.38485(18) 0.92821(17) 0.28909(14) 0.0486(4) Uani 1 1 d . . . . .
C6 C 0.43633(18) 0.79455(18) 0.28853(15) 0.0516(4) Uani 1 1 d . . . . .
H6A H 0.413913 0.795941 0.213254 0.062 Uiso 1 1 calc R U . . .
H6B H 0.534831 0.782910 0.295347 0.062 Uiso 1 1 calc R U . . .
C7 C 0.26118(15) 0.77872(14) 0.54263(13) 0.0365(3) Uani 1 1 d . . . . .
C8 C 0.37794(15) 0.69989(14) 0.56865(13) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.2007(2) 0.46619(18) 0.4655(2) 0.0691(6) Uani 1 1 d . . . . .
H9A H 0.201486 0.479988 0.384579 0.104 Uiso 1 1 calc R U . . .
H9B H 0.133008 0.409169 0.505860 0.104 Uiso 1 1 calc R U . . .
H9C H 0.288548 0.426604 0.499764 0.104 Uiso 1 1 calc R U . . .
C10 C 0.0392(2) 0.7402(2) 0.25805(19) 0.0734(6) Uani 1 1 d . . . . .
H10A H 0.019763 0.753520 0.179232 0.110 Uiso 1 1 calc R U . . .
H10B H 0.001606 0.816034 0.271298 0.110 Uiso 1 1 calc R U . . .
H10C H -0.000598 0.664241 0.311473 0.110 Uiso 1 1 calc R U . . .
C11 C 0.4080(2) 1.0400(2) 0.17020(16) 0.0618(5) Uani 1 1 d . . . . .
H11A H 0.386291 1.122918 0.177788 0.074 Uiso 1 1 calc R U . . .
H11B H 0.504027 1.032655 0.151783 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3280(3) 1.0445(2) 0.06944(17) 0.0755(6) Uani 1 1 d . . . . .
H12 H 0.343669 0.972727 0.049357 0.091 Uiso 1 1 calc R U . . .
C13 C 0.2400(4) 1.1385(4) 0.0085(3) 0.1116(11) Uani 1 1 d . . . . .
C14 C 0.18123(15) 0.83519(14) 0.62188(13) 0.0407(4) Uani 1 1 d . . . . .
C15 C 0.05357(17) 0.76345(18) 0.66850(15) 0.0519(4) Uani 1 1 d . . . . .
H15A H 0.004723 0.800484 0.718752 0.062 Uiso 1 1 calc R U . . .
H15B H -0.005676 0.780113 0.602903 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0820(2) 0.6190(2) 0.73497(19) 0.0661(5) Uani 1 1 d . . . . .
H16 H 0.119955 0.570326 0.693925 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0587(3) 0.5551(3) 0.8448(3) 0.0957(8) Uani 1 1 d . . . . .
C18 C 0.26285(17) 0.83557(17) 0.72386(15) 0.0484(4) Uani 1 1 d . . . . .
H18A H 0.284146 0.745712 0.780133 0.058 Uiso 1 1 calc R U . . .
H18B H 0.348217 0.871013 0.694260 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1889(2) 0.9141(2) 0.78449(19) 0.0694(6) Uani 1 1 d . . . . .
H19 H 0.173539 1.004346 0.741335 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1442(3) 0.8706(4) 0.8898(3) 0.0934(9) Uani 1 1 d . . . . .
C21 C 0.47183(15) 0.65095(15) 0.67178(14) 0.0421(4) Uani 1 1 d . . . . .
C22 C 0.45907(18) 0.53273(16) 0.76580(14) 0.0488(4) Uani 1 1 d . . . . .
H22 H 0.383225 0.489407 0.769268 0.059 Uiso 1 1 calc R U . . .
C23 C 0.55570(19) 0.47636(18) 0.85535(15) 0.0556(5) Uani 1 1 d . . . . .
C24 C 0.6672(2) 0.5431(2) 0.84734(17) 0.0625(5) Uani 1 1 d . . . . .
H24 H 0.732930 0.508106 0.906310 0.075 Uiso 1 1 calc R U . . .
C25 C 0.68375(19) 0.6600(2) 0.75456(18) 0.0606(5) Uani 1 1 d . . . . .
H25 H 0.759926 0.702839 0.751314 0.073 Uiso 1 1 calc R U . . .
C26 C 0.58726(17) 0.71384(16) 0.66619(15) 0.0475(4) Uani 1 1 d . . . . .
C27 C 0.5405(3) 0.3470(2) 0.95493(18) 0.0791(7) Uani 1 1 d . . . . .
H27A H 0.451176 0.322579 0.952392 0.119 Uiso 1 1 calc R U . . .
H27B H 0.552916 0.354506 1.027560 0.119 Uiso 1 1 calc R U . . .
H27C H 0.607703 0.281036 0.948630 0.119 Uiso 1 1 calc R U . . .
H17A H 0.085(3) 0.453(3) 0.884(2) 0.112(9) Uiso 1 1 d . . . . .
H17B H 0.031(3) 0.597(3) 0.898(3) 0.118(11) Uiso 1 1 d . . . . .
H20A H 0.095(3) 0.936(3) 0.919(2) 0.117(9) Uiso 1 1 d . . . . .
H13A H 0.197(3) 1.134(3) -0.060(3) 0.107(9) Uiso 1 1 d . . . . .
H20B H 0.162(4) 0.772(4) 0.934(3) 0.138(12) Uiso 1 1 d . . . . .
H13B H 0.210(3) 1.212(3) 0.028(3) 0.117(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.4337(19) . ?
O1 C8 1.3866(18) . ?
O2 C2 1.4146(18) . ?
O2 C10 1.421(2) . ?
O3 C2 1.404(2) . ?
O3 C9 1.430(2) . ?
O4 H4 0.8199 . ?
O4 C14 1.4447(18) . ?
O5 H5 0.8200 . ?
O5 C26 1.372(2) . ?
O6 H6 0.8200 . ?
O6 C5 1.451(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.525(2) . ?
C1 C4 1.538(2) . ?
C1 C7 1.528(2) . ?
C2 C3 1.524(2) . ?
C3 H3 0.9800 . ?
C3 C6 1.514(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.528(2) . ?
C5 C6 1.526(2) . ?
C5 C11 1.537(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.333(2) . ?
C7 C14 1.529(2) . ?
C8 C21 1.494(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.496(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.279(4) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.96(3) . ?
C14 C15 1.541(2) . ?
C14 C18 1.539(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.487(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.293(4) . ?
C17 H17A 1.05(3) . ?
C17 H17B 0.97(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.493(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.285(4) . ?
C20 H20A 1.02(3) . ?
C20 H20B 1.01(3) . ?
C21 C22 1.385(2) . ?
C21 C26 1.395(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(2) . ?
C23 C24 1.382(3) . ?
C23 C27 1.499(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C3 119.83(11) . . ?
C2 O2 C10 116.02(14) . . ?
C2 O3 C9 116.05(13) . . ?
C14 O4 H4 109.2 . . ?
C26 O5 H5 109.5 . . ?
C5 O6 H6 109.5 . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C4 108.38(13) . . ?
C2 C1 C7 108.91(12) . . ?
C4 C1 H1 108.3 . . ?
C7 C1 H1 108.3 . . ?
C7 C1 C4 114.52(12) . . ?
O2 C2 C1 114.45(12) . . ?
O2 C2 C3 103.95(12) . . ?
O3 C2 O2 111.32(12) . . ?
O3 C2 C1 106.58(12) . . ?
O3 C2 C3 114.16(13) . . ?
C3 C2 C1 106.48(13) . . ?
O1 C3 C2 109.95(12) . . ?
O1 C3 H3 107.9 . . ?
O1 C3 C6 111.86(13) . . ?
C2 C3 H3 107.9 . . ?
C6 C3 C2 111.19(13) . . ?
C6 C3 H3 107.9 . . ?
C1 C4 H4A 108.5 . . ?
C1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C1 115.08(13) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
O6 C5 C4 109.61(13) . . ?
O6 C5 C6 106.12(13) . . ?
O6 C5 C11 106.22(13) . . ?
C4 C5 C11 110.89(14) . . ?
C6 C5 C4 112.60(14) . . ?
C6 C5 C11 111.08(15) . . ?
C3 C6 C5 116.37(14) . . ?
C3 C6 H6A 108.2 . . ?
C3 C6 H6B 108.2 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
C1 C7 C14 114.92(12) . . ?
C8 C7 C1 118.33(13) . . ?
C8 C7 C14 126.66(13) . . ?
O1 C8 C21 103.92(11) . . ?
C7 C8 O1 123.61(13) . . ?
C7 C8 C21 132.45(13) . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 108.3 . . ?
C5 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 C5 116.06(16) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12 117.2 . . ?
C13 C12 C11 125.7(3) . . ?
C13 C12 H12 117.2 . . ?
C12 C13 H13A 119.0(17) . . ?
C12 C13 H13B 122.8(19) . . ?
H13A C13 H13B 118(3) . . ?
O4 C14 C7 107.90(12) . . ?
O4 C14 C15 106.61(12) . . ?
O4 C14 C18 106.35(12) . . ?
C7 C14 C15 110.03(12) . . ?
C7 C14 C18 115.43(12) . . ?
C18 C14 C15 110.08(13) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.56(14) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16 117.2 . . ?
C17 C16 C15 125.7(3) . . ?
C17 C16 H16 117.2 . . ?
C16 C17 H17A 119.9(16) . . ?
C16 C17 H17B 123.7(18) . . ?
H17A C17 H17B 116(2) . . ?
C14 C18 H18A 108.9 . . ?
C14 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C14 113.27(14) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19 116.4 . . ?
C20 C19 C18 127.1(2) . . ?
C20 C19 H19 116.4 . . ?
C19 C20 H20A 118.3(17) . . ?
C19 C20 H20B 114.4(19) . . ?
H20A C20 H20B 127(3) . . ?
C22 C21 C8 121.31(14) . . ?
C22 C21 C26 118.37(15) . . ?
C26 C21 C8 119.54(14) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.38(17) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C27 121.21(19) . . ?
C24 C23 C22 117.31(17) . . ?
C24 C23 C27 121.47(17) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.79(17) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.02(18) . . ?
C26 C25 H25 120.0 . . ?
O5 C26 C21 122.42(14) . . ?
O5 C26 C25 117.47(16) . . ?
C25 C26 C21 120.12(17) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C6 C5 -73.90(18) . . . . ?
O1 C8 C21 C22 -88.75(16) . . . . ?
O1 C8 C21 C26 80.98(16) . . . . ?
O2 C2 C3 O1 -177.88(11) . . . . ?
O2 C2 C3 C6 57.69(16) . . . . ?
O3 C2 C3 O1 -56.41(17) . . . . ?
O3 C2 C3 C6 179.15(12) . . . . ?
O4 C14 C15 C16 174.85(14) . . . . ?
O4 C14 C18 C19 49.4(2) . . . . ?
O6 C5 C6 C3 83.71(17) . . . . ?
O6 C5 C11 C12 -178.82(17) . . . . ?
C1 C2 C3 O1 60.90(16) . . . . ?
C1 C2 C3 C6 -63.53(16) . . . . ?
C1 C4 C5 O6 -78.17(17) . . . . ?
C1 C4 C5 C6 39.71(19) . . . . ?
C1 C4 C5 C11 164.87(14) . . . . ?
C1 C7 C8 O1 -0.5(2) . . . . ?
C1 C7 C8 C21 178.08(15) . . . . ?
C1 C7 C14 O4 -45.26(16) . . . . ?
C1 C7 C14 C15 70.68(16) . . . . ?
C1 C7 C14 C18 -164.02(13) . . . . ?
C2 C1 C4 C5 -56.03(17) . . . . ?
C2 C1 C7 C8 30.57(19) . . . . ?
C2 C1 C7 C14 -146.17(13) . . . . ?
C2 C3 C6 C5 49.45(19) . . . . ?
C3 O1 C8 C7 1.5(2) . . . . ?
C3 O1 C8 C21 -177.34(13) . . . . ?
C4 C1 C2 O2 -48.17(17) . . . . ?
C4 C1 C2 O3 -171.68(12) . . . . ?
C4 C1 C2 C3 66.08(15) . . . . ?
C4 C1 C7 C8 -90.94(17) . . . . ?
C4 C1 C7 C14 92.32(16) . . . . ?
C4 C5 C6 C3 -36.2(2) . . . . ?
C4 C5 C11 C12 -59.8(2) . . . . ?
C5 C11 C12 C13 118.0(3) . . . . ?
C6 C5 C11 C12 66.2(2) . . . . ?
C7 C1 C2 O2 -173.36(13) . . . . ?
C7 C1 C2 O3 63.14(15) . . . . ?
C7 C1 C2 C3 -59.10(16) . . . . ?
C7 C1 C4 C5 65.78(17) . . . . ?
C7 C8 C21 C22 92.5(2) . . . . ?
C7 C8 C21 C26 -97.8(2) . . . . ?
C7 C14 C15 C16 58.10(19) . . . . ?
C7 C14 C18 C19 168.97(16) . . . . ?
C8 O1 C3 C2 -32.85(18) . . . . ?
C8 O1 C3 C6 91.20(16) . . . . ?
C8 C7 C14 O4 138.32(15) . . . . ?
C8 C7 C14 C15 -105.74(17) . . . . ?
C8 C7 C14 C18 19.6(2) . . . . ?
C8 C21 C22 C23 171.11(14) . . . . ?
C8 C21 C26 O5 8.3(2) . . . . ?
C8 C21 C26 C25 -171.74(15) . . . . ?
C9 O3 C2 O2 60.79(18) . . . . ?
C9 O3 C2 C1 -173.77(14) . . . . ?
C9 O3 C2 C3 -56.51(19) . . . . ?
C10 O2 C2 O3 55.03(19) . . . . ?
C10 O2 C2 C1 -65.9(2) . . . . ?
C10 O2 C2 C3 178.38(15) . . . . ?
C11 C5 C6 C3 -161.27(15) . . . . ?
C14 C7 C8 O1 175.85(14) . . . . ?
C14 C7 C8 C21 -5.6(3) . . . . ?
C14 C15 C16 C17 114.9(3) . . . . ?
C14 C18 C19 C20 113.4(3) . . . . ?
C15 C14 C18 C19 -65.76(19) . . . . ?
C18 C14 C15 C16 -70.20(18) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C21 C22 C23 C27 -178.84(16) . . . . ?
C22 C21 C26 O5 178.30(14) . . . . ?
C22 C21 C26 C25 -1.7(2) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 O5 -178.95(16) . . . . ?
C24 C25 C26 C21 1.1(3) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
C27 C23 C24 C25 178.13(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yhr-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2494350'
loop_
_audit_author_name
_audit_author_address
'Ruwei Shen'
;Nanjing Tech University
China
;
_audit_update_record             
;
2025-10-10 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 O5'
_chemical_formula_sum            'C26 H32 O5'
_chemical_formula_weight         424.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2914(7)
_cell_length_b                   9.9942(7)
_cell_length_c                   18.3242(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.935(5)
_cell_angle_gamma                90
_cell_volume                     2250.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6295
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.0650
_cell_measurement_theta_min      2.2090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  83.00   0.50    0.60    --    7.18  38.00-180.00  198
  2  ω    -17.00  45.00   0.50    0.60    --    7.18 -99.00 -90.00  124
  3  ω      8.00  37.00   0.50    0.60    --    7.18 -98.00 -38.00   58
  4  ω    -16.00  10.00   0.50    0.60    --   -7.34 -98.00 -38.00   52
  5  ω    -16.00  31.00   0.50    0.60    --   -7.34 -99.00  60.00   94
  6  ω      0.00  27.00   0.50    0.60    --   -7.34  98.00  68.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_hkl        
;
017898a9a59584e6ce73af790556d081ca2932
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2539
_reflns_number_total             3954
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C25
 1.34 with sigma of 0.01
 C11-C10
 1.34 with sigma of 0.01
 C25A-C24
 1.49 with sigma of 0.01
 C26A-C25A
 1.34 with sigma of 0.01
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C20-C25 \\sim C20-C25A
 with sigma of 0.04
 C24-C26 \\sim C24-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C21(H21A,H21B), C24(H24A,H24B),
 C24(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C25(H25),
 C25A(H25A)
5.d X=CH2 refined with riding coordinates:
 C11(H11A,H11B), C23(H23A,H23B), C26(H26A,H26B), C26A(H26C,H26D)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25978(13) 0.54399(19) 0.67487(9) 0.0437(4) Uani 1 1 d . . . . .
C2 C 0.34701(12) 0.62309(17) 0.63580(9) 0.0393(4) Uani 1 1 d . . . . .
H2 H 0.396073 0.655457 0.674620 0.047 Uiso 1 1 calc R U . . .
C3 C 0.41482(13) 0.52251(18) 0.59225(9) 0.0399(4) Uani 1 1 d . . . . .
H3 H 0.470258 0.569698 0.564301 0.048 Uiso 1 1 calc R U . . .
C4 C 0.46955(13) 0.42849(18) 0.64874(9) 0.0447(4) Uani 1 1 d . . . . .
C5 C 0.37891(15) 0.35933(19) 0.69162(10) 0.0504(5) Uani 1 1 d . . . . .
H5 H 0.412181 0.301557 0.728991 0.060 Uiso 1 1 calc R U . . .
C6 C 0.30830(16) 0.2744(2) 0.64111(10) 0.0551(5) Uani 1 1 d . . . . .
H6A H 0.253004 0.228440 0.668784 0.066 Uiso 1 1 calc R U . . .
H6B H 0.352394 0.207832 0.616876 0.066 Uiso 1 1 calc R U . . .
C7 C 0.25521(13) 0.36699(18) 0.58503(9) 0.0472(5) Uani 1 1 d . . . . .
C8 C 0.34254(13) 0.43914(18) 0.54110(9) 0.0437(4) Uani 1 1 d . . . . .
H8A H 0.386541 0.374012 0.515710 0.052 Uiso 1 1 calc R U . . .
H8B H 0.308127 0.496868 0.504973 0.052 Uiso 1 1 calc R U . . .
C9 C 0.17332(16) 0.2926(2) 0.53694(11) 0.0618(6) Uani 1 1 d . . . . .
H9A H 0.210209 0.217601 0.514631 0.074 Uiso 1 1 calc R U . . .
H9B H 0.117364 0.256261 0.567964 0.074 Uiso 1 1 calc R U . . .
C10 C 0.11951(16) 0.3716(3) 0.47830(15) 0.0804(7) Uani 1 1 d D . . . .
H10 H 0.086951 0.451710 0.491715 0.096 Uiso 1 1 calc R U . . .
C11 C 0.1138(2) 0.3386(3) 0.40924(16) 0.1068(10) Uani 1 1 d D . . . .
H11A H 0.145207 0.259287 0.393423 0.128 Uiso 1 1 calc R U . . .
H11B H 0.078200 0.394371 0.375969 0.128 Uiso 1 1 calc R U . . .
C12 C 0.63276(14) 0.5532(2) 0.67570(11) 0.0603(6) Uani 1 1 d . . . . .
H12A H 0.615098 0.626928 0.644088 0.090 Uiso 1 1 calc R U . . .
H12B H 0.673133 0.487483 0.649177 0.090 Uiso 1 1 calc R U . . .
H12C H 0.675883 0.584644 0.716345 0.090 Uiso 1 1 calc R U . . .
C13 C 0.58738(19) 0.2354(2) 0.65167(12) 0.0702(6) Uani 1 1 d . . . . .
H13A H 0.637719 0.188080 0.621588 0.105 Uiso 1 1 calc R U . . .
H13B H 0.535317 0.173678 0.670872 0.105 Uiso 1 1 calc R U . . .
H13C H 0.626262 0.277786 0.691222 0.105 Uiso 1 1 calc R U . . .
C14 C 0.18464(13) 0.6342(2) 0.71599(9) 0.0484(5) Uani 1 1 d . . . . .
C15 C 0.11094(15) 0.5825(3) 0.76556(10) 0.0636(6) Uani 1 1 d . . . . .
H15 H 0.107679 0.490610 0.773219 0.076 Uiso 1 1 calc R U . . .
C16 C 0.04299(17) 0.6659(3) 0.80326(12) 0.0767(7) Uani 1 1 d . . . . .
H16 H -0.006894 0.630107 0.835508 0.092 Uiso 1 1 calc R U . . .
C17 C 0.04847(18) 0.8010(3) 0.79352(13) 0.0791(7) Uani 1 1 d . . . . .
H17 H 0.003175 0.856960 0.819909 0.095 Uiso 1 1 calc R U . . .
C18 C 0.12058(15) 0.8554(2) 0.74491(12) 0.0676(6) Uani 1 1 d . . . . .
H18 H 0.123894 0.947564 0.738236 0.081 Uiso 1 1 calc R U . . .
C19 C 0.18842(14) 0.7709(2) 0.70592(10) 0.0531(5) Uani 1 1 d . . . . .
C20 C 0.30101(14) 0.75023(18) 0.59931(9) 0.0454(4) Uani 1 1 d D . . . .
C21 C 0.38913(14) 0.8376(2) 0.56592(10) 0.0520(5) Uani 1 1 d . . . . .
H21A H 0.419161 0.789838 0.524814 0.062 Uiso 1 1 calc R U . . .
H21B H 0.354777 0.918032 0.546856 0.062 Uiso 1 1 calc R U . . .
C22 C 0.48086(15) 0.87864(19) 0.61499(11) 0.0531(5) Uani 1 1 d . . . . .
H22 H 0.464053 0.903228 0.662438 0.064 Uiso 1 1 calc R U . . .
C23 C 0.58274(17) 0.8828(2) 0.59681(13) 0.0694(6) Uani 1 1 d . . . . .
H23A H 0.602862 0.858994 0.549861 0.083 Uiso 1 1 calc R U . . .
H23B H 0.635400 0.909649 0.630765 0.083 Uiso 1 1 calc R U . . .
C24 C 0.20679(15) 0.7325(2) 0.54338(11) 0.0576(5) Uani 1 1 d D . . . .
H24A H 0.235995 0.699393 0.497959 0.069 Uiso 0.876(7) 1 calc R U P A 1
H24B H 0.156722 0.665779 0.561514 0.069 Uiso 0.876(7) 1 calc R U P A 1
H24C H 0.227046 0.665959 0.507551 0.069 Uiso 0.124(7) 1 calc R U P A 2
H24D H 0.142940 0.700110 0.568283 0.069 Uiso 0.124(7) 1 calc R U P A 2
C25 C 0.1454(3) 0.8597(3) 0.5284(2) 0.0692(11) Uani 0.876(7) 1 d D U P A 1
H25 H 0.104942 0.895600 0.566174 0.083 Uiso 0.876(7) 1 calc R U P A 1
C25A C 0.1796(19) 0.8609(18) 0.5052(13) 0.067(9) Uani 0.124(7) 1 d D U P A 2
H25A H 0.224899 0.896206 0.469919 0.081 Uiso 0.124(7) 1 calc R U P A 2
C26 C 0.1446(3) 0.9235(3) 0.46627(19) 0.0905(12) Uani 0.876(7) 1 d D U P A 1
H26A H 0.184092 0.890448 0.427335 0.109 Uiso 0.876(7) 1 calc R U P A 1
H26B H 0.104575 1.001917 0.460918 0.109 Uiso 0.876(7) 1 calc R U P A 1
C26A C 0.0884(19) 0.923(3) 0.5237(18) 0.133(12) Uani 0.124(7) 1 d D U P A 2
H26C H 0.044083 0.885846 0.559097 0.159 Uiso 0.124(7) 1 calc R U P A 2
H26D H 0.068789 1.002676 0.501121 0.159 Uiso 0.124(7) 1 calc R U P A 2
O1 O 0.19358(8) 0.46659(12) 0.62549(6) 0.0478(3) Uani 1 1 d . . . . .
O2 O 0.31120(9) 0.45672(13) 0.72670(6) 0.0495(3) Uani 1 1 d . . . . .
O3 O 0.53161(9) 0.33564(13) 0.60860(6) 0.0513(3) Uani 1 1 d . . . . .
O4 O 0.53470(9) 0.49439(13) 0.70175(6) 0.0511(3) Uani 1 1 d . . . . .
O5 O 0.25924(9) 0.83220(13) 0.65928(7) 0.0540(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.521(2) . ?
C1 C14 1.502(2) . ?
C1 O1 1.434(2) . ?
C1 O2 1.429(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.537(2) . ?
C2 C20 1.539(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.544(2) . ?
C3 C8 1.528(2) . ?
C4 C5 1.538(2) . ?
C4 O3 1.415(2) . ?
C4 O4 1.412(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.518(3) . ?
C5 O2 1.439(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.522(3) . ?
C7 C8 1.532(2) . ?
C7 C9 1.521(2) . ?
C7 O1 1.460(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.481(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.309(3) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 O4 1.430(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 O3 1.442(2) . ?
C14 C15 1.393(3) . ?
C14 C19 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(3) . ?
C19 O5 1.374(2) . ?
C20 C21 1.527(3) . ?
C20 C24 1.544(2) . ?
C20 O5 1.470(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.488(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.302(3) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C25 1.501(4) . ?
C24 C25A 1.497(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.305(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.328(9) . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C26A H26C 0.9300 . ?
C26A H26D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 111.60(16) . . ?
O1 C1 C2 112.37(13) . . ?
O1 C1 C14 107.05(12) . . ?
O2 C1 C2 108.82(12) . . ?
O2 C1 C14 107.57(13) . . ?
O2 C1 O1 109.30(15) . . ?
C1 C2 H2 105.1 . . ?
C1 C2 C3 107.27(14) . . ?
C1 C2 C20 112.15(13) . . ?
C3 C2 H2 105.1 . . ?
C3 C2 C20 120.84(13) . . ?
C20 C2 H2 105.1 . . ?
C2 C3 H3 110.1 . . ?
C2 C3 C4 106.49(13) . . ?
C4 C3 H3 110.1 . . ?
C8 C3 C2 111.11(12) . . ?
C8 C3 H3 110.1 . . ?
C8 C3 C4 108.78(14) . . ?
C5 C4 C3 107.74(13) . . ?
O3 C4 C3 106.45(13) . . ?
O3 C4 C5 111.84(15) . . ?
O4 C4 C3 114.41(15) . . ?
O4 C4 C5 105.41(13) . . ?
O4 C4 O3 111.05(12) . . ?
C4 C5 H5 108.9 . . ?
C6 C5 C4 110.59(15) . . ?
C6 C5 H5 108.9 . . ?
O2 C5 C4 110.69(15) . . ?
O2 C5 H5 108.9 . . ?
O2 C5 C6 108.76(14) . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C5 C6 C7 107.81(15) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 C8 110.16(14) . . ?
C9 C7 C6 111.49(16) . . ?
C9 C7 C8 112.85(14) . . ?
O1 C7 C6 106.98(14) . . ?
O1 C7 C8 108.63(14) . . ?
O1 C7 C9 106.46(13) . . ?
C3 C8 C7 109.86(13) . . ?
C3 C8 H8A 109.7 . . ?
C3 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C7 C9 H9A 108.2 . . ?
C7 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C7 116.33(18) . . ?
C10 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C9 C10 H10 117.1 . . ?
C11 C10 C9 125.7(3) . . ?
C11 C10 H10 117.1 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
C15 C14 C1 121.1(2) . . ?
C19 C14 C1 120.33(16) . . ?
C19 C14 C15 118.59(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C18 120.69(19) . . ?
O5 C19 C14 123.23(17) . . ?
O5 C19 C18 116.1(2) . . ?
C2 C20 C24 117.38(15) . . ?
C21 C20 C2 112.86(14) . . ?
C21 C20 C24 109.19(15) . . ?
O5 C20 C2 105.40(13) . . ?
O5 C20 C21 103.85(14) . . ?
O5 C20 C24 107.02(14) . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 C20 116.79(15) . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22 117.4 . . ?
C23 C22 C21 125.2(2) . . ?
C23 C22 H22 117.4 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C20 C24 H24A 108.9 . . ?
C20 C24 H24B 108.9 . . ?
C20 C24 H24C 109.3 . . ?
C20 C24 H24D 109.3 . . ?
H24A C24 H24B 107.8 . . ?
H24C C24 H24D 107.9 . . ?
C25 C24 C20 113.2(2) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C25A C24 C20 111.8(11) . . ?
C25A C24 H24C 109.3 . . ?
C25A C24 H24D 109.3 . . ?
C24 C25 H25 117.7 . . ?
C26 C25 C24 124.7(4) . . ?
C26 C25 H25 117.7 . . ?
C24 C25A H25A 121.2 . . ?
C26A C25A C24 118(2) . . ?
C26A C25A H25A 121.2 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C25A C26A H26C 120.0 . . ?
C25A C26A H26D 120.0 . . ?
H26C C26A H26D 120.0 . . ?
C1 O1 C7 113.23(11) . . ?
C1 O2 C5 111.64(12) . . ?
C4 O3 C13 115.25(14) . . ?
C4 O4 C12 115.71(13) . . ?
C19 O5 C20 116.68(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -63.16(15) . . . . ?
C1 C2 C3 C8 55.15(17) . . . . ?
C1 C2 C20 C21 174.63(14) . . . . ?
C1 C2 C20 C24 -57.0(2) . . . . ?
C1 C2 C20 O5 61.95(16) . . . . ?
C1 C14 C15 C16 179.59(17) . . . . ?
C1 C14 C19 C18 -178.69(16) . . . . ?
C1 C14 C19 O5 -0.3(3) . . . . ?
C2 C1 C14 C15 -168.79(15) . . . . ?
C2 C1 C14 C19 10.4(2) . . . . ?
C2 C1 O1 C7 61.13(18) . . . . ?
C2 C1 O2 C5 -63.33(17) . . . . ?
C2 C3 C4 C5 59.66(17) . . . . ?
C2 C3 C4 O3 179.78(12) . . . . ?
C2 C3 C4 O4 -57.18(17) . . . . ?
C2 C3 C8 C7 -57.02(18) . . . . ?
C2 C20 C21 C22 -54.3(2) . . . . ?
C2 C20 C24 C25 162.2(2) . . . . ?
C2 C20 C24 C25A -172.7(10) . . . . ?
C2 C20 O5 C19 -52.39(17) . . . . ?
C3 C2 C20 C21 -57.3(2) . . . . ?
C3 C2 C20 C24 71.0(2) . . . . ?
C3 C2 C20 O5 -170.00(13) . . . . ?
C3 C4 C5 C6 62.34(18) . . . . ?
C3 C4 C5 O2 -58.27(17) . . . . ?
C3 C4 O3 C13 -178.30(15) . . . . ?
C3 C4 O4 C12 -69.09(18) . . . . ?
C4 C3 C8 C7 59.90(17) . . . . ?
C4 C5 C6 C7 -61.91(19) . . . . ?
C4 C5 O2 C1 60.53(17) . . . . ?
C5 C4 O3 C13 -60.88(19) . . . . ?
C5 C4 O4 C12 172.73(14) . . . . ?
C5 C6 C7 C8 60.01(19) . . . . ?
C5 C6 C7 C9 -173.91(15) . . . . ?
C5 C6 C7 O1 -57.89(17) . . . . ?
C6 C5 O2 C1 -61.16(17) . . . . ?
C6 C7 C8 C3 -60.26(19) . . . . ?
C6 C7 C9 C10 -177.69(18) . . . . ?
C6 C7 O1 C1 59.51(17) . . . . ?
C7 C9 C10 C11 128.1(2) . . . . ?
C8 C3 C4 C5 -60.17(17) . . . . ?
C8 C3 C4 O3 59.95(16) . . . . ?
C8 C3 C4 O4 -177.01(13) . . . . ?
C8 C7 C9 C10 -53.1(2) . . . . ?
C8 C7 O1 C1 -59.38(17) . . . . ?
C9 C7 C8 C3 174.43(15) . . . . ?
C9 C7 O1 C1 178.83(15) . . . . ?
C14 C1 C2 C3 -176.83(13) . . . . ?
C14 C1 C2 C20 -41.91(18) . . . . ?
C14 C1 O1 C7 -176.01(13) . . . . ?
C14 C1 O2 C5 175.62(13) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C14 C19 O5 C20 23.6(2) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C15 C14 C19 O5 178.91(16) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C17 C18 C19 O5 -179.08(17) . . . . ?
C18 C19 O5 C20 -157.93(15) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C20 C2 C3 C4 166.65(14) . . . . ?
C20 C2 C3 C8 -75.04(19) . . . . ?
C20 C21 C22 C23 139.3(2) . . . . ?
C20 C24 C25 C26 112.9(3) . . . . ?
C20 C24 C25A C26A -106(3) . . . . ?
C21 C20 C24 C25 -67.7(3) . . . . ?
C21 C20 C24 C25A -42.6(10) . . . . ?
C21 C20 O5 C19 -171.27(13) . . . . ?
C24 C20 C21 C22 173.19(17) . . . . ?
C24 C20 O5 C19 73.29(18) . . . . ?
O1 C1 C2 C3 -56.57(16) . . . . ?
O1 C1 C2 C20 78.35(17) . . . . ?
O1 C1 C14 C15 67.9(2) . . . . ?
O1 C1 C14 C19 -112.96(18) . . . . ?
O1 C1 O2 C5 59.72(16) . . . . ?
O1 C7 C8 C3 56.62(17) . . . . ?
O1 C7 C9 C10 66.0(2) . . . . ?
O2 C1 C2 C3 64.62(16) . . . . ?
O2 C1 C2 C20 -160.46(14) . . . . ?
O2 C1 C14 C15 -49.5(2) . . . . ?
O2 C1 C14 C19 129.68(16) . . . . ?
O2 C1 O1 C7 -59.78(16) . . . . ?
O2 C5 C6 C7 59.84(18) . . . . ?
O3 C4 C5 C6 -54.31(18) . . . . ?
O3 C4 C5 O2 -174.92(12) . . . . ?
O3 C4 O4 C12 51.43(19) . . . . ?
O4 C4 C5 C6 -175.09(14) . . . . ?
O4 C4 C5 O2 64.30(16) . . . . ?
O4 C4 O3 C13 56.6(2) . . . . ?
O5 C20 C21 C22 59.29(19) . . . . ?
O5 C20 C24 C25 44.1(3) . . . . ?
O5 C20 C24 C25A 69.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.793
_oxdiff_exptl_absorpt_empirical_full_min 0.488
